magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide

C89H94Br2F8MgN12O21 — CID 158634351

About magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide

magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide (PubChem CID 158634351) has the molecular formula C89H94Br2F8MgN12O21 and a molecular weight of 2003.89 g/mol. Its IUPAC name is magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide.

Molecular Properties

• Compound Name: magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide
• PubChem CID: 158634351
• Molecular Formula: C89H94Br2F8MgN12O21
• Molecular Weight: 2003.89 g/mol
• Exact Mass: 2000.47
• IUPAC Name: magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide
• SMILES: C.C.C.COc1c2n(cc(C(=O)NCc3cc(F)cc(F)c3)c1=O)C[C@@H]1O[C@H]3CC[C@H](C3)N1C2=O.COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1O[C@H]3CC[C@H](C3)N1C2=O.NCc1cc(F)cc(F)c1.O=C(NCc1cc(F)cc(F)c1)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3CC[C@@H](C3)O[C@H]1C2.O=C(NCc1cc(F)cc(F)c1)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3CC[C@@H](C3)O[C@H]1C2.[Br-].[Br-].[Mg+2]
• InChI: InChI=1S/C22H21F2N3O5.2C21H19F2N3O5.C15H16N2O6.C7H7F2N.3CH4.2BrH.Mg/c1-31-20-18-22(30)27-14-2-3-15(7-14)32-17(27)10-26(18)9-16(19(20)28)21(29)25-8-11-4-12(23)6-13(24)5-11;2*22-11-3-10(4-12(23)5-11)7-24-20(29)15-8-25-9-16-26(13-1-2-14(6-13)31-16)21(30)17(25)19(28)18(15)27;1-22-13-11-14(19)17-7-2-3-8(4-7)23-10(17)6-16(11)5-9(12(13)18)15(20)21;8-6-1-5(4-10)2-7(9)3-6;;;;;;/h4-6,9,14-15,17H,2-3,7-8,10H2,1H3,(H,25,29);2*3-5,8,13-14,16,28H,1-2,6-7,9H2,(H,24,29);5,7-8,10H,2-4,6H2,1H3,(H,20,21);1-3H,4,10H2;3*1H4;2*1H;/q;;;;;;;;;;+2/p-2/t14-,15+,17+;2*13-,14+,16+;7-,8+,10+;;;;;;;/m1111......./s1
• InChIKey: HZOXODBDKHFNFQ-MKBMMBMMSA-L
• XLogP: 2.04
• TPSA: 415.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.89
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide?

The IUPAC name of magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide (CID 158634351) is magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide.

What is the SMILES notation for magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide?

The canonical SMILES for magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide is C.C.C.COc1c2n(cc(C(=O)NCc3cc(F)cc(F)c3)c1=O)C[C@@H]1O[C@H]3CC[C@H](C3)N1C2=O.COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1O[C@H]3CC[C@H](C3)N1C2=O.NCc1cc(F)cc(F)c1.O=C(NCc1cc(F)cc(F)c1)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3CC[C@@H](C3)O[C@H]1C2.O=C(NCc1cc(F)cc(F)c1)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3CC[C@@H](C3)O[C@H]1C2.[Br-].[Br-].[Mg+2].

What is the InChIKey of magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide?

The InChIKey is HZOXODBDKHFNFQ-MKBMMBMMSA-L. The full InChI is InChI=1S/C22H21F2N3O5.2C21H19F2N3O5.C15H16N2O6.C7H7F2N.3CH4.2BrH.Mg/c1-31-20-18-22(30)27-14-2-3-15(7-14)32-17(27)10-26(18)9-16(19(20)28)21(29)25-8-11-4-12(23)6-13(24)5-11;2*22-11-3-10(4-12(23)5-11)7-24-20(29)15-8-25-9-16-26(13-1-2-14(6-13)31-16)21(30)17(25)19(28)18(15)27;1-22-13-11-14(19)17-7-2-3-8(4-7)23-10(17)6-16(11)5-9(12(13)18)15(20)21;8-6-1-5(4-10)2-7(9)3-6;;;;;;/h4-6,9,14-15,17H,2-3,7-8,10H2,1H3,(H,25,29);2*3-5,8,13-14,16,28H,1-2,6-7,9H2,(H,24,29);5,7-8,10H,2-4,6H2,1H3,(H,20,21);1-3H,4,10H2;3*1H4;2*1H;/q;;;;;;;;;;+2/p-2/t14-,15+,17+;2*13-,14+,16+;7-,8+,10+;;;;;;;/m1111......./s1.

What are the key properties of magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide?

magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide has a molecular weight of 2003.89 g/mol, XLogP of 2.04, 13 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide is sourced from PubChem (CID 158634351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).